Basic Information
Formula
ErH
MP-ID
mp-1007906
Elements
2
Sites
4
Density
9.2651
g/cm³
Volume
60.32
ų
Cell a
3.6065
Å
Cell b
3.6065
Å
Cell c
5.3545
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 21)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 28.58 | 3.1233 | 7.9 | (1,-1,0,0) |
| 28.58 | 3.1233 | 15.7 | (1,0,-1,0) |
| 33.21 | 2.6979 | 100.0 | (1,0,-1,1) |
| 33.47 | 2.6773 | 21.4 | (0,0,0,2) |
| 44.58 | 2.0327 | 5.1 | (1,-1,0,2) |
| 44.58 | 2.0327 | 10.2 | (1,0,-1,2) |
| 50.62 | 1.8033 | 13.8 | (2,-1,-1,0) |
| 50.62 | 1.8033 | 6.9 | (1,1,-2,0) |
| 59.16 | 1.5617 | 1.1 | (2,-2,0,0) |
| 59.16 | 1.5617 | 2.1 | (2,0,-2,0) |
| 59.67 | 1.5497 | 18.8 | (1,0,-1,3) |
| 61.89 | 1.4992 | 16.8 | (2,0,-2,1) |
| 62.05 | 1.4956 | 14.7 | (2,-1,-1,2) |
| 62.05 | 1.4956 | 7.4 | (1,1,-2,2) |
| 69.71 | 1.3490 | 4.0 | (2,0,-2,2) |
| 70.33 | 1.3386 | 2.6 | (0,0,0,4) |
| 77.59 | 1.2304 | 2.9 | (1,0,-1,4) |
| 81.54 | 1.1805 | 1.7 | (3,-1,-2,0) |
| 81.98 | 1.1753 | 7.7 | (2,0,-2,3) |
| 83.94 | 1.1528 | 4.9 | (3,-2,-1,1) |
| 83.94 | 1.1528 | 9.7 | (3,-1,-2,1) |
Energy Properties
Formation Energy/atom
-0.42906
eV/atom
Energy/atom
-19.11934
eV/atom
Energy above Hull
0.1686
eV/atom
Uncorrected Energy
-4.3263
eV/atom
Volume/atom
15.08
ų
c/a Ratio
1.4847
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0001
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
67.398
GPa
GVRH
47.034
GPa
Young's Modulus E
114.473
GPa
Poisson Ratio ν
0.217
Pugh Ratio K/G
1.433
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
0.202
Lame λ
36.042
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Er · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.432
Family
Binary Alloy
Matrix Element
Er · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1007906
Reference Citation
The crystal structure and related material properties of ErH were obtained from the Materials Project database (MP-ID: mp-1007906, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_ErH
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60652228
_cell_length_b 3.60652228
_cell_length_c 5.35450000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000522
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErH
_chemical_formula_sum 'Er2 H2'
_cell_volume 60.31519994
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.33333300 0.66666700 0.25000000 1.0
Er Er1 1 0.66666700 0.33333300 0.75000000 1.0
H H2 1 0.00000000 0.00000000 0.50000000 1.0
H H3 1 0.00000000 0.00000000 0.00000000 1.0
